3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid

C10H9ClF3NO3 — CID 117455854

IUPAC3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc(Cl)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H9ClF3NO3/c11-4-1-5(7(15)3-8(16)17)9(18)6(2-4)10(12,13)14/h1-2,7,18H,3,15H2,(H,16,17)
InChIKeyCNRZYZSALDSJTF-UHFFFAOYSA-N
MW283.63 g/mol
LogP2.54
Rot. Bonds3

About 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid

3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 117455854) has the molecular formula C10H9ClF3NO3 and a molecular weight of 283.63 g/mol. Its IUPAC name is 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
PubChem CID117455854
Molecular FormulaC10H9ClF3NO3
Molecular Weight283.63 g/mol
Exact Mass283.02
IUPAC Name3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
SMILESNC(CC(=O)O)c1cc(Cl)cc(C(F)(F)F)c1O
InChIInChI=1S/C10H9ClF3NO3/c11-4-1-5(7(15)3-8(16)17)9(18)6(2-4)10(12,13)14/h1-2,7,18H,3,15H2,(H,16,17)
InChIKeyCNRZYZSALDSJTF-UHFFFAOYSA-N
XLogP2.54
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.63
LogP ≤ 52.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

Analyze 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-amino-3-[2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid
CID 84706912
2-(2-amino-1-hydroxyethyl)-4-chloro-6-(trifluoromethyl)phenol
CID 84708628
ethyl 2-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]-2-hydroxyacetate
CID 117481023
3-amino-3-(5-chloro-2-hydroxy-3-methoxyphenyl)propanoic acid
CID 117366506
(3S)-3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79015985
3-amino-3-[4-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 79021947
2-(1-aminopropan-2-yl)-4-chloro-6-(trifluoromethyl)phenol
CID 117386945
(3R)-3-amino-3-[3-chloro-5-(trifluoromethyl)phenyl]propanoic acid
CID 124514915
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
3-amino-3-[5-chloro-2-(difluoromethoxy)phenyl]propanoic acid
CID 170872496
3-amino-3-(3,5-difluoro-2-hydroxyphenyl)propanoic acid
CID 53417356
3-amino-3-[4-fluoro-3-(trifluoromethyl)phenyl]propanoic acid
CID 79021977

Frequently Asked Questions

What is the IUPAC name of 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid (CID 117455854) is 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid is NC(CC(=O)O)c1cc(Cl)cc(C(F)(F)F)c1O.
What is the InChIKey of 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is CNRZYZSALDSJTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9ClF3NO3/c11-4-1-5(7(15)3-8(16)17)9(18)6(2-4)10(12,13)14/h1-2,7,18H,3,15H2,(H,16,17).
What are the key properties of 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid?
3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 283.63 g/mol, XLogP of 2.54, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-3-[5-chloro-2-hydroxy-3-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 117455854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).